4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C31H31FN6OS — CID 158497729

About 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 158497729) has the molecular formula C31H31FN6OS and a molecular weight of 554.70 g/mol. Its IUPAC name is 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 158497729
• Molecular Formula: C31H31FN6OS
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.23
• IUPAC Name: 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: Cc1nc(CCc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc23)cs1
• InChI: InChI=1S/C31H31FN6OS/c1-19-7-9-23-24(10-8-22-18-40-20(2)36-22)27(32)12-11-25(23)29(19)39-30-26(6-4-15-34-30)28-13-16-35-31(38-28)37-21-5-3-14-33-17-21/h4,6-7,9,11-13,15-16,18,21,33H,3,5,8,10,14,17H2,1-2H3,(H,35,37,38)/t21-/m0/s1
• InChIKey: HJMQLOKYRRJWSS-NRFANRHFSA-N
• XLogP: 6.65
• TPSA: 84.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 158497729) is 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1nc(CCc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc23)cs1.

What is the InChIKey of 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is HJMQLOKYRRJWSS-NRFANRHFSA-N. The full InChI is InChI=1S/C31H31FN6OS/c1-19-7-9-23-24(10-8-22-18-40-20(2)36-22)27(32)12-11-25(23)29(19)39-30-26(6-4-15-34-30)28-13-16-35-31(38-28)37-21-5-3-14-33-17-21/h4,6-7,9,11-13,15-16,18,21,33H,3,5,8,10,14,17H2,1-2H3,(H,35,37,38)/t21-/m0/s1.

What are the key properties of 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 554.70 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-fluoro-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 158497729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).